Q-Chem 分子密度計算軟體-計算化學軟體/新永資訊有限公司

Q-Chem 分子密度計算軟體

Q-Chem 分子密度計算軟體

  • Q-Chem 分子密度計算軟體
  • 編號
  • 類別
    計算化學軟體
  • 介紹
    Q-Chem, Inc. 是一個全面的 ab initio 量子化學程序,可以比以往任何時候都更快、更準確、更便宜地解決計算問題。Q-Chem 的能力促進了在製藥、材料科學、生物化學和其他領域的應用。
  • 價格

Q-Chem 分子密度計算軟體

Q-Chem is the up-to-date non empirical electronic structural calculation program. First principle calculation of ground state and excitation state of the molecule is made possible, many calculation technique and the tool are offered as the ab initio software package where one is integrated.
The coverage of Q-Chem is wide, can estimate following ones.
  •  •  Molecular structure
  •  •  Chemical reaction
  •  •  Molecular vibration
  •  •  Electronic spectrum
  •  •  NMR spectrum
  •  •  Solvation effect

The new function of Q-Chem 3.2:

  •  •  The DFT functional option which is added anew:
    •   º   Long distance exchange interaction revision (LRC) functional
    •   º   Baer-Neuhauser-Livshits (BNL) functional
    • Variation of ωB97 functional
    •   º   Restraint conditionality DFT (CDFT)
    •   º   The empirical dispersion revision which is by Grimme
  •  •  Solvation model
    •   º   SM8 model for hydration and organic solvent (energy calculation analytical slope)
    •   º   Update of Onsager reaction place model
  •  •  Analysis of interaction between molecules:
    •   º   SCF which uses the complete localization molecular track for molecular interaction (SCF-MI)
    •   º   The Roothaan step which follows to SCF-MI (Roothaan-step) revision
    •   º   Energy bisection (EDA)
    •   º   COVP for charge-transfer (Complimentary occupied-virtual pair) analysis
    •   º   BSSE which is automated (basis-set superposition error) calculation
  •  •  Analysis of electronic movement
  •  •  Relief restraint for SCF focus (Relaxed constraint) algorithm (RCA)
  •  •  G3Large basis functional system for transition metal
  •  •  New MP2 option:
    •   º   The energy due to double basis type RIMP2 method analytical slope
    •   º   O2 energy analytical slope
  •  •  The calculation method where the wave function base in order to calculate the property of excitation state efficiently is new
    •   º   SOS-CIS for excitation state (D) energy
    •   º   SOS-CIS for excitation state (D0) energy and slope
  •  •  Connection cluster method (Coupled-cluster methods):
    •   º   IP-CISD energy and slope
    •   º   EOM-IP-CCSD energy and slope
    •   º   The parallel calculation in the connection cluster method which uses OpenMP
  •  •  QM/MM method:
    •   º   QM/MM complete Hessian appraisal
    •   º   QM/MM MBH (mobile-block) hessian appraisal
    •   º   Description of MM atom which uses the Gaussian nonlocalized electron
  •  •  The vibrational analysis which uses Partial Hessian method
  •  •  Wave function analytical tool:
    •   º   Improvement of localization tracked calculation algorithm
    •   º   Dispersion multipolar analysis
    •   º   Analytical Wigner distribution function
 

GaussView 5 量子化學計算軟體

GaussView can use all function of Gaussian is graphical user interface. It can use Gaussian simply by using GaussView.

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GaussView 5  量子化學計算軟體

Q-Chem 分子密度計算軟體

Q-Chem, Inc. 是一個全面的 ab initio 量子化學程序,可以比以往任何時候都更快、更準確、更便宜地解決計算問題。Q-Chem 的能力促進了在製藥、材料科學、生物化學和其他領域的應用。

特價0

Q-Chem 分子密度計算軟體

HSC Chemistry 9

Outotec's Chemical Reaction and Equilibrium Software HSC Chemistry is the world's favorite thermochemical software with a versatile flowsheet simulation module. HSC is designed for various kinds of chemical reactions and equilibria calculations as well as process simulation.

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HSC Chemistry 9